ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate

C13H12FN3O3 — CID 959599

IUPACethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)11-10(15-7-16-11)12(18)17-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyYHEBEHYUWVZBRS-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.98
Rot. Bonds4

About ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate

ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 959599) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID959599
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Nameethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3/c1-2-20-13(19)11-10(15-7-16-11)12(18)17-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,15,16)(H,17,18)
InChIKeyYHEBEHYUWVZBRS-UHFFFAOYSA-N
XLogP1.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate (CID 959599) is ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is YHEBEHYUWVZBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-2-20-13(19)11-10(15-7-16-11)12(18)17-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,15,16)(H,17,18).
What are the key properties of ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate?
ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 277.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 959599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).